# By using this file you agree to the legally binding terms of use found at # https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md. # To request access to the AlphaFold 3 model parameters, follow the process set # out at https://github.com/google-deepmind/alphafold3. You may only use these if # received directly from Google. Use is subject to terms of use available at # https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md. data_spkb36894 # _entry.id spkb36894 # loop_ _atom_type.symbol C N O S # loop_ _audit_author.name _audit_author.pdbx_ordinal "Google DeepMind" 1 "Isomorphic Labs" 2 # _audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/master/dist/mmcif_ma.dic _audit_conform.dict_name mmcif_ma.dic _audit_conform.dict_version 1.4.5 # loop_ _chem_comp.formula _chem_comp.formula_weight _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_smiles _chem_comp.pdbx_synonyms _chem_comp.type "C3 H7 N O2" 89.093 ALA y ALANINE C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C4 H8 N2 O3" 132.118 ASN y ASPARAGINE C([C@@H](C(=O)O)N)C(=O)N ? "L-PEPTIDE LINKING" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "L-PEPTIDE LINKING" "C2 H5 N O2" 75.067 GLY y GLYCINE C(C(=O)O)N ? "PEPTIDE LINKING" "C6 H10 N3 O2" 156.162 HIS y HISTIDINE c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C6 H13 N O2" 131.173 ILE y ISOLEUCINE CC[C@H](C)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C6 H13 N O2" 131.173 LEU y LEUCINE CC(C)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C6 H15 N2 O2" 147.195 LYS y LYSINE C(CC[NH3+])C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C5 H11 N O2 S" 149.211 MET y METHIONINE CSCC[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE c1ccc(cc1)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C3 H7 N O3" 105.093 SER y SERINE C([C@@H](C(=O)O)N)O ? "L-PEPTIDE LINKING" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([C@@H](C(=O)O)N)O ? "L-PEPTIDE LINKING" "C5 H11 N O2" 117.146 VAL y VALINE CC(C)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" # _citation.book_publisher ? _citation.country UK _citation.id primary _citation.journal_full Nature _citation.journal_id_ASTM NATUAS _citation.journal_id_CSD 0006 _citation.journal_id_ISSN 0028-0836 _citation.journal_volume 630 _citation.page_first 493 _citation.page_last 500 _citation.pdbx_database_id_DOI 10.1038/s41586-024-07487-w _citation.pdbx_database_id_PubMed 38718835 _citation.title "Accurate structure prediction of biomolecular interactions with AlphaFold 3" _citation.year 2024 # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary "Google DeepMind" 1 primary "Isomorphic Labs" 2 # _entity.id 1 _entity.pdbx_description . _entity.type polymer # _entity_poly.entity_id 1 _entity_poly.pdbx_strand_id A _entity_poly.type polypeptide(L) # loop_ _entity_poly_seq.entity_id _entity_poly_seq.hetero _entity_poly_seq.mon_id _entity_poly_seq.num 1 n MET 1 1 n ASN 2 1 n LEU 3 1 n LYS 4 1 n LYS 5 1 n ILE 6 1 n ALA 7 1 n ILE 8 1 n ALA 9 1 n SER 10 1 n SER 11 1 n VAL 12 1 n PHE 13 1 n ALA 14 1 n GLY 15 1 n ILE 16 1 n THR 17 1 n MET 18 1 n ALA 19 1 n LEU 20 1 n THR 21 1 n CYS 22 1 n HIS 23 1 n ALA 24 # _ma_data.content_type "model coordinates" _ma_data.id 1 _ma_data.name Model # _ma_model_list.data_id 1 _ma_model_list.model_group_id 1 _ma_model_list.model_group_name "AlphaFold-beta-20231127 (3.0.0 @ 2025-07-08 16:47:23)" _ma_model_list.model_id 1 _ma_model_list.model_name "Top ranked model" _ma_model_list.model_type "Ab initio model" _ma_model_list.ordinal_id 1 # loop_ _ma_protocol_step.method_type _ma_protocol_step.ordinal_id _ma_protocol_step.protocol_id _ma_protocol_step.step_id "coevolution MSA" 1 1 1 "template search" 2 1 2 modeling 3 1 3 # loop_ _ma_qa_metric.id _ma_qa_metric.mode _ma_qa_metric.name _ma_qa_metric.software_group_id _ma_qa_metric.type 1 global pLDDT 1 pLDDT 2 local pLDDT 1 pLDDT # _ma_qa_metric_global.metric_id 1 _ma_qa_metric_global.metric_value 94.02 _ma_qa_metric_global.model_id 1 _ma_qa_metric_global.ordinal_id 1 # loop_ _ma_qa_metric_local.label_asym_id _ma_qa_metric_local.label_comp_id _ma_qa_metric_local.label_seq_id _ma_qa_metric_local.metric_id _ma_qa_metric_local.metric_value _ma_qa_metric_local.model_id _ma_qa_metric_local.ordinal_id A MET 1 2 85.39 1 1 A ASN 2 2 92.33 1 2 A LEU 3 2 93.82 1 3 A LYS 4 2 90.36 1 4 A LYS 5 2 91.35 1 5 A ILE 6 2 95.65 1 6 A ALA 7 2 98.44 1 7 A ILE 8 2 96.65 1 8 A ALA 9 2 98.32 1 9 A SER 10 2 96.08 1 10 A SER 11 2 96.24 1 11 A VAL 12 2 97.87 1 12 A PHE 13 2 96.31 1 13 A ALA 14 2 98.48 1 14 A GLY 15 2 98.43 1 15 A ILE 16 2 96.92 1 16 A THR 17 2 97.20 1 17 A MET 18 2 91.97 1 18 A ALA 19 2 98.20 1 19 A LEU 20 2 94.93 1 20 A THR 21 2 95.98 1 21 A CYS 22 2 94.77 1 22 A HIS 23 2 85.47 1 23 A ALA 24 2 86.60 1 24 # _ma_software_group.group_id 1 _ma_software_group.ordinal_id 1 _ma_software_group.software_id 1 # _ma_target_entity.data_id 1 _ma_target_entity.entity_id 1 _ma_target_entity.origin . # _ma_target_entity_instance.asym_id A _ma_target_entity_instance.details . _ma_target_entity_instance.entity_id 1 # loop_ _pdbx_data_usage.details _pdbx_data_usage.id _pdbx_data_usage.type _pdbx_data_usage.url ;Non-commercial use only, by using this file you agree to the terms of use found at https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md. To request access to the AlphaFold 3 model parameters, follow the process set out at https://github.com/google-deepmind/alphafold3. You may only use these if received directly from Google. Use is subject to terms of use available at https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md. ; 1 license https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md ;AlphaFold 3 and its output are not intended for, have not been validated for, and are not approved for clinical use. They are provided "as-is" without any warranty of any kind, whether expressed or implied. No warranty is given that use shall not infringe the rights of any third party. ; 2 disclaimer ? # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.hetero _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.seq_id A 1 1 n MET . 1 A 1 A 2 1 n ASN . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n LYS . 4 A 4 A 5 1 n LYS . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n ILE . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n SER . 10 A 10 A 11 1 n SER . 11 A 11 A 12 1 n VAL . 12 A 12 A 13 1 n PHE . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n GLY . 15 A 15 A 16 1 n ILE . 16 A 16 A 17 1 n THR . 17 A 17 A 18 1 n MET . 18 A 18 A 19 1 n ALA . 19 A 19 A 20 1 n LEU . 20 A 20 A 21 1 n THR . 21 A 21 A 22 1 n CYS . 22 A 22 A 23 1 n HIS . 23 A 23 A 24 1 n ALA . 24 A 24 # _software.classification other _software.date ? _software.description "Structure prediction" _software.name AlphaFold _software.pdbx_ordinal 1 _software.type package _software.version "AlphaFold-beta-20231127 (9ceee3b5f7825b611ab42eaad843248507ced2da1e745fa3b3d93c6c4ad3ca74)" # _struct_asym.entity_id 1 _struct_asym.id A # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.auth_seq_id _atom_site.auth_asym_id _atom_site.pdbx_PDB_model_num ATOM 1 N N . MET A 1 1 ? 1.196 -17.558 -3.422 1.00 92.88 1 A 1 ATOM 2 C CA . MET A 1 1 ? 1.122 -16.361 -2.564 1.00 93.66 1 A 1 ATOM 3 C C . MET A 1 1 ? -0.180 -15.607 -2.815 1.00 94.84 1 A 1 ATOM 4 O O . MET A 1 1 ? -0.230 -14.721 -3.661 1.00 91.22 1 A 1 ATOM 5 C CB . MET A 1 1 ? 2.301 -15.423 -2.842 1.00 88.55 1 A 1 ATOM 6 C CG . MET A 1 1 ? 3.522 -15.757 -2.010 1.00 79.26 1 A 1 ATOM 7 S SD . MET A 1 1 ? 4.907 -14.685 -2.407 1.00 74.42 1 A 1 ATOM 8 C CE . MET A 1 1 ? 5.946 -14.959 -0.970 1.00 68.27 1 A 1 ATOM 9 N N . ASN A 1 2 ? -1.225 -15.992 -2.111 1.00 96.40 2 A 1 ATOM 10 C CA . ASN A 1 2 ? -2.529 -15.355 -2.278 1.00 96.83 2 A 1 ATOM 11 C C . ASN A 1 2 ? -2.780 -14.338 -1.163 1.00 97.28 2 A 1 ATOM 12 O O . ASN A 1 2 ? -2.934 -13.145 -1.414 1.00 96.94 2 A 1 ATOM 13 C CB . ASN A 1 2 ? -3.626 -16.427 -2.299 1.00 95.65 2 A 1 ATOM 14 C CG . ASN A 1 2 ? -4.916 -15.895 -2.900 1.00 88.69 2 A 1 ATOM 15 O OD1 . ASN A 1 2 ? -5.296 -14.754 -2.699 1.00 84.74 2 A 1 ATOM 16 N ND2 . ASN A 1 2 ? -5.614 -16.723 -3.648 1.00 82.10 2 A 1 ATOM 17 N N . LEU A 1 3 ? -2.797 -14.821 0.078 1.00 97.39 3 A 1 ATOM 18 C CA . LEU A 1 3 ? -3.036 -13.954 1.235 1.00 97.61 3 A 1 ATOM 19 C C . LEU A 1 3 ? -1.936 -12.905 1.392 1.00 97.91 3 A 1 ATOM 20 O O . LEU A 1 3 ? -2.213 -11.751 1.723 1.00 97.20 3 A 1 ATOM 21 C CB . LEU A 1 3 ? -3.135 -14.806 2.506 1.00 97.05 3 A 1 ATOM 22 C CG . LEU A 1 3 ? -4.381 -15.688 2.569 1.00 91.66 3 A 1 ATOM 23 C CD1 . LEU A 1 3 ? -4.269 -16.678 3.719 1.00 86.64 3 A 1 ATOM 24 C CD2 . LEU A 1 3 ? -5.632 -14.837 2.745 1.00 85.13 3 A 1 ATOM 25 N N . LYS A 1 4 ? -0.686 -13.295 1.129 1.00 97.54 4 A 1 ATOM 26 C CA . LYS A 1 4 ? 0.446 -12.368 1.230 1.00 97.53 4 A 1 ATOM 27 C C . LYS A 1 4 ? 0.292 -11.213 0.249 1.00 97.83 4 A 1 ATOM 28 O O . LYS A 1 4 ? 0.517 -10.056 0.603 1.00 97.60 4 A 1 ATOM 29 C CB . LYS A 1 4 ? 1.765 -13.102 0.973 1.00 96.98 4 A 1 ATOM 30 C CG . LYS A 1 4 ? 2.298 -13.801 2.205 1.00 90.29 4 A 1 ATOM 31 C CD . LYS A 1 4 ? 2.864 -12.798 3.210 1.00 85.81 4 A 1 ATOM 32 C CE . LYS A 1 4 ? 4.360 -12.937 3.355 1.00 78.32 4 A 1 ATOM 33 N NZ . LYS A 1 4 ? 4.920 -11.978 4.343 1.00 71.32 4 A 1 ATOM 34 N N . LYS A 1 5 ? -0.111 -11.523 -0.973 1.00 97.54 5 A 1 ATOM 35 C CA . LYS A 1 5 ? -0.302 -10.506 -2.000 1.00 97.75 5 A 1 ATOM 36 C C . LYS A 1 5 ? -1.402 -9.528 -1.598 1.00 97.99 5 A 1 ATOM 37 O O . LYS A 1 5 ? -1.255 -8.317 -1.758 1.00 97.87 5 A 1 ATOM 38 C CB . LYS A 1 5 ? -0.634 -11.174 -3.331 1.00 97.42 5 A 1 ATOM 39 C CG . LYS A 1 5 ? -0.714 -10.174 -4.473 1.00 91.56 5 A 1 ATOM 40 C CD . LYS A 1 5 ? -1.241 -10.820 -5.737 1.00 87.55 5 A 1 ATOM 41 C CE . LYS A 1 5 ? -1.537 -9.768 -6.803 1.00 80.82 5 A 1 ATOM 42 N NZ . LYS A 1 5 ? -2.807 -10.044 -7.479 1.00 73.67 5 A 1 ATOM 43 N N . ILE A 1 6 ? -2.500 -10.054 -1.073 1.00 98.01 6 A 1 ATOM 44 C CA . ILE A 1 6 ? -3.624 -9.227 -0.635 1.00 97.71 6 A 1 ATOM 45 C C . ILE A 1 6 ? -3.210 -8.333 0.530 1.00 97.80 6 A 1 ATOM 46 O O . ILE A 1 6 ? -3.535 -7.144 0.558 1.00 97.61 6 A 1 ATOM 47 C CB . ILE A 1 6 ? -4.824 -10.109 -0.239 1.00 97.58 6 A 1 ATOM 48 C CG1 . ILE A 1 6 ? -5.328 -10.895 -1.457 1.00 94.81 6 A 1 ATOM 49 C CG2 . ILE A 1 6 ? -5.950 -9.252 0.342 1.00 93.57 6 A 1 ATOM 50 C CD1 . ILE A 1 6 ? -6.323 -11.987 -1.102 1.00 88.09 6 A 1 ATOM 51 N N . ALA A 1 7 ? -2.484 -8.903 1.490 1.00 98.49 7 A 1 ATOM 52 C CA . ALA A 1 7 ? -2.024 -8.155 2.655 1.00 98.51 7 A 1 ATOM 53 C C . ALA A 1 7 ? -1.086 -7.016 2.248 1.00 98.54 7 A 1 ATOM 54 O O . ALA A 1 7 ? -1.217 -5.889 2.729 1.00 98.31 7 A 1 ATOM 55 C CB . ALA A 1 7 ? -1.326 -9.099 3.631 1.00 98.35 7 A 1 ATOM 56 N N . ILE A 1 8 ? -0.155 -7.304 1.338 1.00 98.27 8 A 1 ATOM 57 C CA . ILE A 1 8 ? 0.791 -6.301 0.850 1.00 98.18 8 A 1 ATOM 58 C C . ILE A 1 8 ? 0.050 -5.209 0.081 1.00 98.15 8 A 1 ATOM 59 O O . ILE A 1 8 ? 0.304 -4.019 0.279 1.00 98.02 8 A 1 ATOM 60 C CB . ILE A 1 8 ? 1.872 -6.952 -0.031 1.00 98.16 8 A 1 ATOM 61 C CG1 . ILE A 1 8 ? 2.742 -7.903 0.807 1.00 96.03 8 A 1 ATOM 62 C CG2 . ILE A 1 8 ? 2.748 -5.884 -0.687 1.00 95.11 8 A 1 ATOM 63 C CD1 . ILE A 1 8 ? 3.623 -8.822 -0.031 1.00 91.26 8 A 1 ATOM 64 N N . ALA A 1 9 ? -0.873 -5.608 -0.782 1.00 98.44 9 A 1 ATOM 65 C CA . ALA A 1 9 ? -1.651 -4.655 -1.571 1.00 98.38 9 A 1 ATOM 66 C C . ALA A 1 9 ? -2.452 -3.714 -0.672 1.00 98.43 9 A 1 ATOM 67 O O . ALA A 1 9 ? -2.507 -2.506 -0.917 1.00 98.20 9 A 1 ATOM 68 C CB . ALA A 1 9 ? -2.584 -5.410 -2.514 1.00 98.13 9 A 1 ATOM 69 N N . SER A 1 10 ? -3.055 -4.261 0.377 1.00 98.43 10 A 1 ATOM 70 C CA . SER A 1 10 ? -3.829 -3.469 1.333 1.00 98.26 10 A 1 ATOM 71 C C . SER A 1 10 ? -2.938 -2.472 2.074 1.00 98.41 10 A 1 ATOM 72 O O . SER A 1 10 ? -3.304 -1.309 2.249 1.00 98.05 10 A 1 ATOM 73 C CB . SER A 1 10 ? -4.524 -4.395 2.331 1.00 97.69 10 A 1 ATOM 74 O OG . SER A 1 10 ? -5.323 -3.644 3.220 1.00 85.64 10 A 1 ATOM 75 N N . SER A 1 11 ? -1.754 -2.921 2.483 1.00 98.28 11 A 1 ATOM 76 C CA . SER A 1 11 ? -0.796 -2.070 3.190 1.00 98.25 11 A 1 ATOM 77 C C . SER A 1 11 ? -0.301 -0.933 2.293 1.00 98.49 11 A 1 ATOM 78 O O . SER A 1 11 ? -0.224 0.219 2.721 1.00 97.99 11 A 1 ATOM 79 C CB . SER A 1 11 ? 0.387 -2.903 3.681 1.00 97.74 11 A 1 ATOM 80 O OG . SER A 1 11 ? 1.276 -2.105 4.435 1.00 86.67 11 A 1 ATOM 81 N N . VAL A 1 12 ? 0.019 -1.256 1.043 1.00 98.48 12 A 1 ATOM 82 C CA . VAL A 1 12 ? 0.489 -0.256 0.079 1.00 98.61 12 A 1 ATOM 83 C C . VAL A 1 12 ? -0.609 0.765 -0.203 1.00 98.71 12 A 1 ATOM 84 O O . VAL A 1 12 ? -0.355 1.971 -0.233 1.00 98.55 12 A 1 ATOM 85 C CB . VAL A 1 12 ? 0.949 -0.928 -1.225 1.00 98.45 12 A 1 ATOM 86 C CG1 . VAL A 1 12 ? 1.287 0.107 -2.293 1.00 96.47 12 A 1 ATOM 87 C CG2 . VAL A 1 12 ? 2.171 -1.802 -0.968 1.00 95.85 12 A 1 ATOM 88 N N . PHE A 1 13 ? -1.822 0.286 -0.395 1.00 98.68 13 A 1 ATOM 89 C CA . PHE A 1 13 ? -2.958 1.169 -0.657 1.00 98.61 13 A 1 ATOM 90 C C . PHE A 1 13 ? -3.184 2.134 0.500 1.00 98.62 13 A 1 ATOM 91 O O . PHE A 1 13 ? -3.411 3.330 0.292 1.00 98.39 13 A 1 ATOM 92 C CB . PHE A 1 13 ? -4.217 0.336 -0.903 1.00 98.49 13 A 1 ATOM 93 C CG . PHE A 1 13 ? -5.406 1.171 -1.298 1.00 96.87 13 A 1 ATOM 94 C CD1 . PHE A 1 13 ? -5.527 1.662 -2.595 1.00 94.67 13 A 1 ATOM 95 C CD2 . PHE A 1 13 ? -6.401 1.466 -0.369 1.00 95.12 13 A 1 ATOM 96 C CE1 . PHE A 1 13 ? -6.622 2.435 -2.957 1.00 93.39 13 A 1 ATOM 97 C CE2 . PHE A 1 13 ? -7.498 2.244 -0.729 1.00 92.98 13 A 1 ATOM 98 C CZ . PHE A 1 13 ? -7.606 2.729 -2.024 1.00 93.55 13 A 1 ATOM 99 N N . ALA A 1 14 ? -3.107 1.625 1.719 1.00 98.66 14 A 1 ATOM 100 C CA . ALA A 1 14 ? -3.268 2.455 2.908 1.00 98.56 14 A 1 ATOM 101 C C . ALA A 1 14 ? -2.166 3.510 2.992 1.00 98.62 14 A 1 ATOM 102 O O . ALA A 1 14 ? -2.428 4.667 3.326 1.00 98.25 14 A 1 ATOM 103 C CB . ALA A 1 14 ? -3.260 1.571 4.152 1.00 98.29 14 A 1 ATOM 104 N N . GLY A 1 15 ? -0.938 3.118 2.662 1.00 98.42 15 A 1 ATOM 105 C CA . GLY A 1 15 ? 0.191 4.044 2.673 1.00 98.39 15 A 1 ATOM 106 C C . GLY A 1 15 ? 0.035 5.154 1.645 1.00 98.54 15 A 1 ATOM 107 O O . GLY A 1 15 ? 0.288 6.323 1.941 1.00 98.38 15 A 1 ATOM 108 N N . ILE A 1 16 ? -0.396 4.793 0.438 1.00 98.34 16 A 1 ATOM 109 C CA . ILE A 1 16 ? -0.607 5.769 -0.634 1.00 98.33 16 A 1 ATOM 110 C C . ILE A 1 16 ? -1.713 6.748 -0.252 1.00 98.47 16 A 1 ATOM 111 O O . ILE A 1 16 ? -1.582 7.958 -0.452 1.00 98.29 16 A 1 ATOM 112 C CB . ILE A 1 16 ? -0.948 5.061 -1.956 1.00 98.22 16 A 1 ATOM 113 C CG1 . ILE A 1 16 ? 0.246 4.230 -2.441 1.00 96.49 16 A 1 ATOM 114 C CG2 . ILE A 1 16 ? -1.340 6.086 -3.027 1.00 95.61 16 A 1 ATOM 115 C CD1 . ILE A 1 16 ? -0.101 3.275 -3.570 1.00 91.64 16 A 1 ATOM 116 N N . THR A 1 17 ? -2.794 6.232 0.303 1.00 98.59 17 A 1 ATOM 117 C CA . THR A 1 17 ? -3.916 7.071 0.723 1.00 98.53 17 A 1 ATOM 118 C C . THR A 1 17 ? -3.480 8.061 1.801 1.00 98.59 17 A 1 ATOM 119 O O . THR A 1 17 ? -3.826 9.241 1.754 1.00 98.34 17 A 1 ATOM 120 C CB . THR A 1 17 ? -5.066 6.205 1.254 1.00 98.28 17 A 1 ATOM 121 O OG1 . THR A 1 17 ? -5.473 5.279 0.252 1.00 95.04 17 A 1 ATOM 122 C CG2 . THR A 1 17 ? -6.268 7.065 1.627 1.00 93.02 17 A 1 ATOM 123 N N . MET A 1 18 ? -2.709 7.578 2.764 1.00 98.34 18 A 1 ATOM 124 C CA . MET A 1 18 ? -2.210 8.423 3.845 1.00 98.06 18 A 1 ATOM 125 C C . MET A 1 18 ? -1.262 9.496 3.304 1.00 98.18 18 A 1 ATOM 126 O O . MET A 1 18 ? -1.351 10.662 3.686 1.00 97.80 18 A 1 ATOM 127 C CB . MET A 1 18 ? -1.497 7.563 4.888 1.00 97.69 18 A 1 ATOM 128 C CG . MET A 1 18 ? -1.189 8.320 6.165 1.00 90.54 18 A 1 ATOM 129 S SD . MET A 1 18 ? -0.453 7.277 7.431 1.00 81.31 18 A 1 ATOM 130 C CE . MET A 1 18 ? -0.339 8.462 8.779 1.00 73.85 18 A 1 ATOM 131 N N . ALA A 1 19 ? -0.371 9.108 2.404 1.00 98.32 19 A 1 ATOM 132 C CA . ALA A 1 19 ? 0.578 10.038 1.800 1.00 98.26 19 A 1 ATOM 133 C C . ALA A 1 19 ? -0.145 11.112 0.989 1.00 98.33 19 A 1 ATOM 134 O O . ALA A 1 19 ? 0.196 12.292 1.069 1.00 98.01 19 A 1 ATOM 135 C CB . ALA A 1 19 ? 1.560 9.274 0.915 1.00 98.09 19 A 1 ATOM 136 N N . LEU A 1 20 ? -1.152 10.706 0.223 1.00 98.22 20 A 1 ATOM 137 C CA . LEU A 1 20 ? -1.931 11.639 -0.587 1.00 98.03 20 A 1 ATOM 138 C C . LEU A 1 20 ? -2.674 12.636 0.291 1.00 98.17 20 A 1 ATOM 139 O O . LEU A 1 20 ? -2.699 13.833 0.004 1.00 97.91 20 A 1 ATOM 140 C CB . LEU A 1 20 ? -2.922 10.859 -1.454 1.00 97.80 20 A 1 ATOM 141 C CG . LEU A 1 20 ? -3.703 11.726 -2.442 1.00 92.31 20 A 1 ATOM 142 C CD1 . LEU A 1 20 ? -2.778 12.291 -3.515 1.00 87.93 20 A 1 ATOM 143 C CD2 . LEU A 1 20 ? -4.814 10.911 -3.091 1.00 89.03 20 A 1 ATOM 144 N N . THR A 1 21 ? -3.271 12.153 1.371 1.00 98.35 21 A 1 ATOM 145 C CA . THR A 1 21 ? -4.015 13.009 2.298 1.00 98.13 21 A 1 ATOM 146 C C . THR A 1 21 ? -3.099 14.034 2.964 1.00 98.11 21 A 1 ATOM 147 O O . THR A 1 21 ? -3.480 15.190 3.147 1.00 97.31 21 A 1 ATOM 148 C CB . THR A 1 21 ? -4.702 12.158 3.373 1.00 97.56 21 A 1 ATOM 149 O OG1 . THR A 1 21 ? -5.565 11.206 2.754 1.00 92.33 21 A 1 ATOM 150 C CG2 . THR A 1 21 ? -5.539 13.023 4.306 1.00 90.04 21 A 1 ATOM 151 N N . CYS A 1 22 ? -1.889 13.618 3.323 1.00 97.38 22 A 1 ATOM 152 C CA . CYS A 1 22 ? -0.936 14.503 3.987 1.00 96.77 22 A 1 ATOM 153 C C . CYS A 1 22 ? -0.261 15.468 3.012 1.00 96.87 22 A 1 ATOM 154 O O . CYS A 1 22 ? 0.140 16.562 3.401 1.00 95.43 22 A 1 ATOM 155 C CB . CYS A 1 22 ? 0.127 13.670 4.713 1.00 95.23 22 A 1 ATOM 156 S SG . CYS A 1 22 ? -0.558 12.768 6.117 1.00 86.94 22 A 1 ATOM 157 N N . HIS A 1 23 ? -0.117 15.041 1.760 1.00 94.41 23 A 1 ATOM 158 C CA . HIS A 1 23 ? 0.586 15.850 0.759 1.00 94.00 23 A 1 ATOM 159 C C . HIS A 1 23 ? -0.354 16.717 -0.083 1.00 94.29 23 A 1 ATOM 160 O O . HIS A 1 23 ? 0.079 17.711 -0.665 1.00 92.39 23 A 1 ATOM 161 C CB . HIS A 1 23 ? 1.411 14.940 -0.153 1.00 92.50 23 A 1 ATOM 162 C CG . HIS A 1 23 ? 2.383 15.682 -1.011 1.00 86.44 23 A 1 ATOM 163 N ND1 . HIS A 1 23 ? 2.300 15.737 -2.379 1.00 75.26 23 A 1 ATOM 164 C CD2 . HIS A 1 23 ? 3.472 16.408 -0.667 1.00 74.11 23 A 1 ATOM 165 C CE1 . HIS A 1 23 ? 3.317 16.475 -2.833 1.00 76.17 23 A 1 ATOM 166 N NE2 . HIS A 1 23 ? 4.044 16.895 -1.823 1.00 75.12 23 A 1 ATOM 167 N N . ALA A 1 24 ? -1.623 16.371 -0.147 1.00 92.47 24 A 1 ATOM 168 C CA . ALA A 1 24 ? -2.611 17.093 -0.955 1.00 91.10 24 A 1 ATOM 169 C C . ALA A 1 24 ? -3.074 18.375 -0.260 1.00 88.27 24 A 1 ATOM 170 O O . ALA A 1 24 ? -4.230 18.456 0.188 1.00 83.55 24 A 1 ATOM 171 C CB . ALA A 1 24 ? -3.783 16.184 -1.281 1.00 86.82 24 A 1 ATOM 172 O OXT . ALA A 1 24 ? -2.281 19.332 -0.192 1.00 77.37 24 A 1 #